This time has been granted. -- John Roberts Argonne National Laboratory CELS Systems [email protected] On 5/30/17, 10:49 AM, "allocations-admins on behalf of Bair, Raymond A." <[email protected] on behalf of [email protected]> wrote: Project SNI4 has now submitted its FY2016 project report, and it looks OK. They are requesting 200K, which I interpret as 100K for Q3 and 100K for Q4. So please enter that request and grant the 100K for Q3. Regards, Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 5/25/17, 6:42 PM, "allocations-admins on behalf of [email protected]" <[email protected] on behalf of [email protected]> wrote: Hello, A change in allocation has been requested: Requester: myhu (Michael Hu) Project: SnI4 Title: Modeling of the structure and vibrational dynamics of materials at High Pressure Description: Static and dynamic First-principles electronic structure calculations will be performed to characterize the structure and vibrations of both the SnI4 and EuFe2As2 systems. The VASP code will be used primarily for geometry optimization. In previous work molecular dynamics were also performed with the VASP code. From our experience, on a small system consisted of 32SnI4 molecules in a cubic box(160 atoms) using only one k-point in the simulation, the scaling of VASP was quite reasonable up to 64 CPUS. In the new study, we wish to study to investigate system size effect to the vibrational frequencies. For this purpose, we wish to use the update Qbox code implemented with the ultrasoft pseduopotential (QBall). QBall/Qbox have been demonstrated to scale well on large computer cluster,s particularly on the IBM Blue/gene. Our first goal is to swtup QBall on the cluster and test the scalabiity on increasing the system size incrementally. In the primitive cell o f SnI4 there are 4 molecules (20 atoms), we believe a model consisted of 3x3x4 or 4x4x4 replicate of the unit cell should be feasible. Since the Sn and I atoms in the high pressure FCC phase is positionally disordered, we shall employed the special quasi-random structure method (SQS) to generate the model. This is different from our previous study in which the structure obtained from the compression of the low pressure structure with molecular dynamics calculations was used. We expect the SQS will give a better representation of the disorder solid. For the EuFe2As2 calculations, a proper account of the van der Waals interaction between the u-Fe-As layers is essential. We will use a non-published version of Qbox from the author F. Gygi that included the non-local van der Waals functional. First-principles molecular dynamics calculations will be performed in the pressure range from 0 - 15 GPa. Will investigate the change of chemical bonding using Bader's quantum theory of atoms-in-molecule e analysis of the charge density. The Fe and Eu VDOS as a function of pressure will be computed and compare with experiments. Current: undetermined amount Justification: Requested: 200000 A specific reason has been given: For the remaining two quarters of FY2017. We will try to get qBox working on blues and continue the work on SnI4, SnSe, and other projects. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System _______________________________________________ allocations-admins mailing list [email protected] https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins _______________________________________________ allocations-admins mailing list [email protected] https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins